Aldomine

C₁₀H₁₃NO₄ — CID 6919173

About Aldomine

Aldomine (PubChem CID 6919173) has the molecular formula C₁₀H₁₃NO₄ and a molecular weight of 211.22 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-2-methylpropanoate.

Molecular Properties

• Compound Name: Aldomine
• PubChem CID: 6919173
• Molecular Formula: C₁₀H₁₃NO₄
• Molecular Weight: 211.22 g/mol
• Exact Mass: 211.08
• IUPAC Name: (2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
• SMILES: C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]
• InChI: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
• InChIKey: CJCSPKMFHVPWAR-JTQLQIEISA-N
• XLogP: -1.61
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	211.22
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Aldomine?

The IUPAC name of Aldomine (CID 6919173) is (2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-2-methylpropanoate.

What is the SMILES notation for Aldomine?

The canonical SMILES for Aldomine is C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-].

What is the InChIKey of Aldomine?

The InChIKey is CJCSPKMFHVPWAR-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1.

What are the key properties of Aldomine?

Aldomine has a molecular weight of 211.22 g/mol, XLogP of -1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Aldomine is sourced from PubChem (CID 6919173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6919173 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1762 — approved-drug record (CC BY-SA 4.0)

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